Structural phase transition and bonding properties of high-pressure polymeric CaN3

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Abstract

Alkaline-earth metal polynitrides can be used as a type of starting materials in the synthesis of polymeric nitrogen, which is used as a potential high-energy-density material. The structural evolutionary behaviors of nitrogen in CaN3 were studied at the pressure up to 100 GPa using a particle-swarm optimization structure search combining with density functional theory. Two new stable phases with P1 and C2/m space groups at the pressures of 26 and 60 GPa were identified for the first time. Throughout the stable pressure range, these two structures are semiconductors and consist of the N atoms in sp2-hybrid states. To the best of our knowledge, this is the first time an N6 chain is reported in case of alkaline-earth metal polynitrides. The stable polynitrogen compounds and polymeric nitrogen as high-energy-density materials have potential applications. The present results open a new possible avenue to synthesize high-energy-density polynitrogen.

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Hou, P., Lian, L., Cai, Y., Liu, B., Wang, B., Wei, S., & Li, D. (2018). Structural phase transition and bonding properties of high-pressure polymeric CaN3. RSC Advances, 8(8), 4314–4320. https://doi.org/10.1039/c7ra11260b

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